Index	SMILES	Probability	Label
Compound_1	CC(C#C)(C=C)O	0.78	1.0
Compound_2	COc1cc(cc(c1O)OC)C(=O)O	0.3	0.0
Compound_3	CCNc1nc(Cl)nc(n1)N(CC)CC	0.41	0.0
Compound_4	CON=C1COc2c1cccc2	0.1	0.0
Compound_5	NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1ccc(cc1)O)C(C)C)CCCCN)C(C)C)CCCNC(=N)N)CCCNC(=N)N)CCCCN)CCCCN)C(C)C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(CO)N)Cc1ccc(cc1)O)CO)CCSC)CCC(=O)O)Cc1c[nH]cn1)Cc1ccccc1)CCCNC(=N)N	0.02	0.0
Compound_6	CN(CCS(=O)(=O)c1ccc(cc1)C1(CCN=N1)c1ccc(cc1)Cl)C	0.09	0.0
Compound_7	Oc1cccc(c1C)O	0.99	1.0
Compound_8	Cc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1)C)C(=O)C	0.32	0.0
Compound_9	CCOCCCC(OCCOCC(CO)C)C	0.61	1.0
Compound_10	Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O	0.1	0.0
Compound_11	Brc1ccc(c(c1)Br)NC(=O)c1cc(Br)cc(c1O)Br	0.91	1.0
Compound_12	C=COC1CCCCC1	0.99	1.0
Compound_13	CC(CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C)C	0.68	1.0
Compound_14	CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC	0.77	1.0
Compound_15	NCCO	0.73	1.0
Compound_16	COC(=O)c1ccc(c(c1)N(=O)=O)C(=O)OC	0.93	1.0
Compound_17	Clc1c(Cl)c(Cl)c(c(c1Cl)S(=O)(=O)O)Cl	0.83	1.0
Compound_18	CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C	0.13	0.0
Compound_19	O=C1CCc2c(N1)cc(cc2)OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl	0.0	0.0
Compound_20	CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C	0.48	0.0
Compound_21	BrC(I)I	0.99	1.0
Compound_22	Clc1ncc(c(n1)Cl)C(F)(F)F	0.8	1.0
Compound_23	Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl	0.66	1.0
Compound_24	CC(=O)S	0.82	1.0
Compound_25	NCCC(c1ccccc1)c1ccccc1	0.01	0.0
Compound_26	OC(=O)c1c(I)c(N)c(c(c1I)N)I	0.19	0.0
Compound_27	CC(N=C(c1ccccc1N)O)C	0.12	0.0
Compound_28	Oc1nc(nc(n1)N1CCOCC1)N1CCOCC1	0.05	0.0
Compound_29	O=Cc1c[nH]c(c1)c1ccccc1F	0.87	1.0
Compound_30	COC(c1ccccc1)CN1CCN(CC1)CC(C(c1ccccc1)OC)O	0.01	0.0
Compound_31	CCCC#N	0.94	1.0
Compound_32	CC(CC(=O)OCC(COC(=O)CC(S)C)(COC(=O)CC(S)C)COC(=O)CC(S)C)S	0.82	1.0
Compound_33	CCNC(C(=O)c1ccccc1)C	0.0	0.0
Compound_34	Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)Br)Cl	1.0	1.0
Compound_35	CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)c(Cl)ccc2O)O)O)C	0.68	1.0
Compound_36	OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O	0.5	0.0
Compound_37	CC(=O)NNC(=O)C	0.32	0.0
Compound_38	CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)N	0.27	0.0
Compound_39	OC(C(=O)C(C)(C)C)Cc1ccc(cc1)Cl	0.9	1.0
Compound_40	CCC(=O)[C@@]1(C)[C@H](C)CC2[C@]1(C)C[C@H](O)C1C2CCC2=CC(=O)C=C[C@]12C	0.18	0.0
Compound_41	CC(=CCCC(C1CCC2(C1(C)CCC1=C2CCC2C1(C)CCC(C2(C)C)O)C)C)C	0.08	0.0
Compound_42	CCCCCCCCCCCC[N+](Cc1ccccc1)(C)C	0.08	0.0
Compound_43	OC[C@@H]1O[C@@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O	0.0	0.0
Compound_44	CC(=CCCC(=CCOC(=O)C)C)CCC=C(C)C	0.67	1.0
Compound_45	C=CCC1(CC=C)C(=O)NC(=O)NC1=O	0.35	0.0
Compound_46	CCOC(=O)CCN(C(=O)c1ccc(c(c1)N)NC)c1ccccn1	0.01	0.0
Compound_47	CC(CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C)C	0.69	1.0
Compound_48	COCCOc1c(OC)cc(cc1OC)Cc1cnc(nc1N)N	0.09	0.0
Compound_49	O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C	0.99	1.0
Compound_50	S=c1[nH]c2c([nH]1)cccc2C	0.36	0.0
Compound_51	CCCCCCCCCCC(COC(=O)CCCCCCCCCCCCCCC(C)C)CCCCCCCC	0.92	1.0
Compound_52	CCCCCOC(=O)c1ccccc1C(=O)OCCCCC	0.74	1.0
Compound_53	CCCCCCCCOc1ccccc1C(=O)Cl	0.84	1.0
Compound_54	NCC(=O)CCC(=O)O	0.01	0.0
Compound_55	CCN(C(=O)N[C@@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC	0.0	0.0
Compound_56	OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F	0.1	0.0
Compound_57	OCC1OC(CC1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F	0.0	0.0
Compound_58	NCCON=C(c1ccc(cc1)C(F)(F)F)CCCCOC	0.25	0.0
Compound_59	Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl	0.98	1.0
Compound_60	CS(=O)C	0.94	1.0
Compound_61	ClC(C(=O)C(Cl)Cl)Cl	0.93	1.0
Compound_62	Nc1cc(Cl)c(c(c1)Cl)N	0.97	1.0
Compound_63	CCCCCCCCCCCCCCCCCCO	0.98	1.0
Compound_64	C[C@H]([C@@H](C(=O)O)N)O	0.03	0.0
Compound_65	Clc1cc(Cl)c(cc1c1ccc(c(c1)Cl)Cl)Cl	1.0	1.0
Compound_66	O=C(OC(C)(C)C)CN1C(=O)C(N)CCc2c1cccc2	0.04	0.0
Compound_67	O=C(N(CCCCCCCCCCN(C(=O)Oc1cccc(c1)[N+](C)(C)C)C)C)Oc1cccc(c1)[N+](C)(C)C	0.02	0.0
Compound_68	O=C(C1N2C(=O)[C@H]([C@H]2SC1(C)C)N=CN1CCCCCC1)OCOC(=O)C(C)(C)C	0.01	0.0
Compound_69	OCCN1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl	0.01	0.0
Compound_70	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1cc(ccc1C(=O)O)CNS(=O)(=O)C	0.14	0.0
Compound_71	O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O	0.92	1.0
Compound_72	OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O	0.7	1.0
Compound_73	c1ccc2c(c1)N(CC1CN3CCC1CC3)c1c(S2)cccc1	0.0	0.0
Compound_74	CCOCOC1CCCCCCCCCCC1	0.99	1.0
Compound_75	OC(COc1cc(C)ccc1Cl)CNC(C)(C)C	0.0	0.0
Compound_76	CCCCCCCCCCCCCC=CCCCCCCCC	0.94	1.0
Compound_77	OCCOc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O	0.63	1.0
Compound_78	CCC(NC1CCC(CC1)CC1CCC(CC1)NC(CC)C)C	0.12	0.0
Compound_79	O=C(N1CCc2c(C1c1ccccc1)cccc2)OC1CN2CCC1CC2	0.01	0.0
Compound_80	COC(=O)CS	0.96	1.0